CID 29921712

2089377-32-0

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

COC(=O)C1=NC=CC(=C1)CBr

InChI

InChI=1S/C8H8BrNO2/c1-12-8(11)7-4-6(5-9)2-3-10-7/h2-4H,5H2,1H3

InChIKey

MAQCMFOLVVSLLK-UHFFFAOYSA-N

Compound name

methyl 4-(bromomethyl)pyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2029
Patents: 228.97385 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	229.98113	137.7
[M+Na]+	251.96307	149.5
[M-H]-	227.96657	142.9
[M+NH4]+	247.00767	158.2
[M+K]+	267.93701	139.6
[M+H-H2O]+	211.97111	137.4
[M+HCOO]-	273.97205	158.5
[M+CH3COO]-	287.98770	185.7
[M+Na-2H]-	249.94852	145.7
[M]+	228.97330	158.1
[M]-	228.97440	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe